Information card for entry 7044710

Structure parameters

• Formula: C11 H4 Cl2 F3 N5 O3 S4
• Calculated formula: C11 H4 Cl2 F3 N5 O3 S4
• SMILES: Clc1nc2[s+]c3cc4SSN=c4n(c3nc2nc1Cl)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of new hybrid 1,4-thiazinyl-1,2,3-dithiazolyl radicals via Smiles rearrangement
• Authors of publication: Vasko, Petra; Hurmalainen, Juha; Mansikkamäki, Akseli; Peuronen, Anssi; Mailman, Aaron; Tuononen, Heikki M.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 8.1151 ± 0.0009 Å
• b: 8.6552 ± 0.001 Å
• c: 12.6232 ± 0.0011 Å
• α: 84.653 ± 0.008°
• β: 75.348 ± 0.009°
• γ: 87.368 ± 0.009°
• Cell volume: 853.83 ± 0.16 ų
• Cell temperature: 293.97 ± 0.1 K
• Ambient diffraction temperature: 293.97 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No